1-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 278288
• Molecular Formular: C7H6N6O4
• Molecular Mass: 238.16034
• Monoisotopic Mass: 238.0450527
• SMILES: c1(ncn(n1)Cn1nc(cc1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1ccn(n1)Cn1cnc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N6O4/c14-6(15)5-1-2-11(9-5)4-12-3-8-7(10-12)13(16)17/h1-3H,4H2,(H,14,15)
• InChIKey: QENUOBGKWZSZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxylic acid
• Synonyms: 1-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04969104
• PubChem SID: 164334198
• PubChem CID: 1257600

CALCULATED PROPERTIES

• Acid pKa: 3.1693058
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.590195
• LogD (pH = 7.4): -2.7343204
• Log P: 0.71647155
• Molar Refractivity: 76.0923 cm^3
• Polarizability: 19.066904 Å^3
• Polar Surface Area: 131.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.779

Product Information

• Purity: 95%